benzo[e]indole-3-carboxylic acid

C13H9NO2 — CID 54360149

IUPACbenzo[e]indole-3-carboxylic acid
SMILESO=C(O)n1ccc2c3ccccc3ccc21
InChIInChI=1S/C13H9NO2/c15-13(16)14-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14/h1-8H,(H,15,16)
InChIKeyULYLCOUFXPTDNK-UHFFFAOYSA-N
MW211.22 g/mol
LogP3.32
Rot. Bonds

About benzo[e]indole-3-carboxylic acid

benzo[e]indole-3-carboxylic acid (PubChem CID 54360149) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is benzo[e]indole-3-carboxylic acid.

Molecular Properties

Compound Namebenzo[e]indole-3-carboxylic acid
PubChem CID54360149
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Namebenzo[e]indole-3-carboxylic acid
SMILESO=C(O)n1ccc2c3ccccc3ccc21
InChIInChI=1S/C13H9NO2/c15-13(16)14-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14/h1-8H,(H,15,16)
InChIKeyULYLCOUFXPTDNK-UHFFFAOYSA-N
XLogP3.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzo[e]indole-3-carboxylic acid?
The IUPAC name of benzo[e]indole-3-carboxylic acid (CID 54360149) is benzo[e]indole-3-carboxylic acid.
What is the SMILES notation for benzo[e]indole-3-carboxylic acid?
The canonical SMILES for benzo[e]indole-3-carboxylic acid is O=C(O)n1ccc2c3ccccc3ccc21.
What is the InChIKey of benzo[e]indole-3-carboxylic acid?
The InChIKey is ULYLCOUFXPTDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c15-13(16)14-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14/h1-8H,(H,15,16).
What are the key properties of benzo[e]indole-3-carboxylic acid?
benzo[e]indole-3-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e]indole-3-carboxylic acid is sourced from PubChem (CID 54360149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).